input data file : cdr
(0)frc, ip, nset, ncycle, mode
frc : fraction of positive area in map
(0.3 for quasicrystal
ip : random seed number
nset : number of trials (nset<=1000)
ncycle : maximum cycles for each set
mode : 0 fixed frc 1 : dinamical frc
(1) idm, ng, isys, ismtr
idm : dimension (3,4,5 or 6)
ng : number of divisions along each axis (1,2,..idm)
isys : 0 crystal
isys=1,2 icosahedral quasicrystal
isys=3 decagonal quasicrystal
isys=4 octagonal quasicrystal
isys=5 dodecagonal quasicrystal
ismtr : order of similarity transformations
qext => qext*tau**ismtr
qint => qint*tau**-ismtr
xext => xext*tau**-ismtr
xint => xint*tau**ismtr
(2) nsymo, icent, ige, brv
nsymo : number of generating elements
icent : 0 for non-centrosymmetric 1 for centrosymmetric
the origine is fixed at a fixed point if any
since we use the symmetry operators for generating
initial phases in the calculation.
if we change them, the origin may flip or float.
in order to fix the origin
we fix 6 (in icosahedral or 5 in dihedral cases)
phases of strong reflections which have
diffraction vectors lineraly independent to each other
ige : 0 give all symmetry operators (4)
1 give generators in (4)
brv : 'p' ('f' is just for face centered icosahedral case)
for crystals, brv should be p
(3) symmetry operator (header)
(4) generator in the format of IT
x,y,z (in 3D) or x,y,z,t,u,v (in 6D) etc.
****repeat (6) nsymo times****
****** if icent=0 skip (4')
(4') imode
imode : 0 for normal centrosymmetric density modification
1 after non-centrosymmetric density modification
centrosymmetric density modification is used.
in this case, symmetry operators given in (4) should be
those for corresponding non-centrosymmetric space
goup which fulfill the same symmetry conditions
****** imode=1 does not work yet ******
(5) flnm, frmt, prefix
flnm : filename of the hkl-f-sigf file
data in the fill will be (hkl(j),j=1,idm), f
frmt : format of the hkl-f-sigf file
prefix : prefix of filenames for .out and .phs
File translated from
TEX
by
TTH,
version 3.02.
On 10 Aug 2005, 09:36.